LAMMPS (28 Mar 2023 - Development)
  using 1 OpenMP thread(s) per MPI task
#Carbon SNAP example: 216 atom diamond unit cell simulated NVT at ~1,000GPa and 5,000K

units           metal
atom_style      atomic
boundary        p p p

#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
#      Crystal orientation and MD box creation       #
#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
lattice diamond 2.845
Lattice spacing in x,y,z = 2.845 2.845 2.845
region Bbox block 0 3 0 3 0 3
create_box 1 Bbox
Created orthogonal box = (0 0 0) to (8.535 8.535 8.535)
  1 by 2 by 2 MPI processor grid
create_atoms 1 region Bbox basis 1 1
Created 216 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.535 8.535 8.535)
  create_atoms CPU = 0.000 seconds

#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
#         Interatomic potential parameters           #
#~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#
# Specify hybrid with SNAP, ZBL, and long-range C_SNAP_2021.10.15.quadratic.ulomb

pair_style hybrid/overlay zbl 0.1 0.2 snap
pair_coeff 1 1 zbl 10 10
pair_coeff * * snap C_SNAP_2021.10.15.quadratic.snapcoeff C_SNAP_2021.10.15.quadratic.snapparam C
SNAP Element = C, Radius 0.5, Weight 1
SNAP keyword rcutfac 2.7
SNAP keyword twojmax 8
SNAP keyword rfac0 0.99363
SNAP keyword rmin0 0.0
SNAP keyword bzeroflag 0
SNAP keyword quadraticflag 1

mass * 12.01
velocity all create 8000.0 3412461  loop geom

fix     NVE all nve
fix     NVT all langevin 5000.0 5000.0 0.1 3216548
thermo  50
thermo_style    custom step temp ke pe etotal press pxx pyy pzz
run 500
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.7
  ghost atom cutoff = 4.7
  binsize = 2.35, bins = 4 4 4
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual, half/full trim from (2)
      attributes: half, newton on, cut 2.2
      pair build: halffull/newton/trim
      stencil: none
      bin: none
  (2) pair snap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.681 | 4.681 Mbytes
   Step          Temp          KinEng         PotEng         TotEng         Press           Pxx            Pyy            Pzz      
         0   8000           222.32745     -846.66062     -624.33318      10234249       10210805       10267435       10224506     
        50   4382.3571      121.78978     -715.70492     -593.91513      10262157       10278549       10181545       10326376     
       100   4546.1549      126.34188     -713.11818     -586.77631      10261694       10257647       10333666       10193770     
       150   5109.4576      141.99658     -708.87952     -566.88294      10268132       10248182       10248240       10307974     
       200   4764.2181      132.40206     -712.16881     -579.76675      10329903       10238991       10379394       10371323     
       250   4989.5099      138.66313     -710.39748     -571.73435      10282678       10321057       10274124       10252854     
       300   4853.3102      134.87801     -699.98167     -565.10366      10343314       10204138       10430172       10395634     
       350   4788.1153      133.06618     -705.14381     -572.07763      10325571       10312657       10267999       10396058     
       400   5055.7813      140.50487     -707.38537     -566.8805       10323176       10357258       10310733       10301536     
       450   5182.3198      144.02149     -695.11614     -551.09465      10345564       10358486       10346325       10331881     
       500   5311.077       147.59977     -691.32767     -543.7279       10308823       10242668       10214102       10469700     
Loop time of 11.5932 on 4 procs for 500 steps with 216 atoms

Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s, 9.316 katom-step/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.241     | 10.446     | 10.695     |   5.0 | 90.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.87613    | 1.1187     | 1.3179     |  14.9 |  9.65
Output  | 0.0002656  | 0.0010016  | 0.0015521  |   1.5 |  0.01
Modify  | 0.0019493  | 0.0020668  | 0.0021577  |   0.2 |  0.02
Other   |            | 0.02508    |            |       |  0.22

Nlocal:             54 ave          54 max          54 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           1082 ave        1082 max        1082 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:            432 ave         432 max         432 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:         8532 ave        8532 max        8532 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 34128
Ave neighs/atom = 158
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:11
